2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C11H10ClN3O2 — CID 714386

IUPAC2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(-c2cccc(Cl)c2)c(=O)n2n1CCC2
InChIInChI=1S/C11H10ClN3O2/c12-8-3-1-4-9(7-8)15-10(16)13-5-2-6-14(13)11(15)17/h1,3-4,7H,2,5-6H2
InChIKeyJSZOERVQRNOXIB-UHFFFAOYSA-N
MW251.67 g/mol
LogP0.86
Rot. Bonds1

About 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 714386) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID714386
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(-c2cccc(Cl)c2)c(=O)n2n1CCC2
InChIInChI=1S/C11H10ClN3O2/c12-8-3-1-4-9(7-8)15-10(16)13-5-2-6-14(13)11(15)17/h1,3-4,7H,2,5-6H2
InChIKeyJSZOERVQRNOXIB-UHFFFAOYSA-N
XLogP0.86
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 714386) is 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is O=c1n(-c2cccc(Cl)c2)c(=O)n2n1CCC2.
What is the InChIKey of 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is JSZOERVQRNOXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-8-3-1-4-9(7-8)15-10(16)13-5-2-6-14(13)11(15)17/h1,3-4,7H,2,5-6H2.
What are the key properties of 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 251.67 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 714386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).